(E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide

C19H19N3O2S — CID 1362561

IUPAC(E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
SMILESCCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C19H19N3O2S/c1-2-17(23)20-15-9-11-16(12-10-15)21-19(25)22-18(24)13-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,20,23)(H2,21,22,24,25)/b13-8+
InChIKeyQIVRRACHCHNCFK-MDWZMJQESA-N
MW353.45 g/mol
LogP3.56
Rot. Bonds5

About (E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide

(E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 1362561) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is (E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
PubChem CID1362561
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name(E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
SMILESCCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C19H19N3O2S/c1-2-17(23)20-15-9-11-16(12-10-15)21-19(25)22-18(24)13-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,20,23)(H2,21,22,24,25)/b13-8+
InChIKeyQIVRRACHCHNCFK-MDWZMJQESA-N
XLogP3.56
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide (CID 1362561) is (E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide is CCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is QIVRRACHCHNCFK-MDWZMJQESA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-2-17(23)20-15-9-11-16(12-10-15)21-19(25)22-18(24)13-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,20,23)(H2,21,22,24,25)/b13-8+.
What are the key properties of (E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 353.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 1362561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).